6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide

C23H19F5N4O5 — CID 71165428

IUPAC6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
SMILESCCCCOc1nc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19F5N4O5/c1-2-3-11-36-22-17(32(34)35)8-7-16(30-22)21(33)31-19(20-14(24)5-4-10-29-20)13-6-9-18(15(25)12-13)37-23(26,27)28/h4-10,12,19H,2-3,11H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyUKHYKOADDLIXHB-IBGZPJMESA-N
MW526.42 g/mol
LogP5.26
Rot. Bonds10

About 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide

6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide (PubChem CID 71165428) has the molecular formula C23H19F5N4O5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
PubChem CID71165428
Molecular FormulaC23H19F5N4O5
Molecular Weight526.42 g/mol
Exact Mass526.13
IUPAC Name6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
SMILESCCCCOc1nc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19F5N4O5/c1-2-3-11-36-22-17(32(34)35)8-7-16(30-22)21(33)31-19(20-14(24)5-4-10-29-20)13-6-9-18(15(25)12-13)37-23(26,27)28/h4-10,12,19H,2-3,11H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyUKHYKOADDLIXHB-IBGZPJMESA-N
XLogP5.26
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?
The IUPAC name of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide (CID 71165428) is 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide.
What is the SMILES notation for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?
The canonical SMILES for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide is CCCCOc1nc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?
The InChIKey is UKHYKOADDLIXHB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19F5N4O5/c1-2-3-11-36-22-17(32(34)35)8-7-16(30-22)21(33)31-19(20-14(24)5-4-10-29-20)13-6-9-18(15(25)12-13)37-23(26,27)28/h4-10,12,19H,2-3,11H2,1H3,(H,31,33)/t19-/m0/s1.
What are the key properties of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?
6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 71165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).